MMsINC Database Search


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MMsINC code: MMs03873624

Type: Neutral
Formula: C₂₀H₁₇N₅O₂

SMILES:

O=C1N2C(=NC=3N(C(=N)C(=CC1=3)C(=O)NC)c1ccc(cc1)C)C=CC=C2

InChI:

InChI=1/C20H17N5O2/c1-12-6-8-13(9-7-12)25-17(21)14(19(26)22-2)11-15-18(25)23-16-5-3-4-10-24(16)20(15)27/h3-11,21H,1-2H3,(H,22,26)/b21-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.779 kcal/mol

Physical Properties
Molecular Weight: 359.389 g/mol	logS: -5.25413	SlogP: 2.00049	Reactive groups: 0

Topological Properties
Globularity: 0.0395056	Sterimol/B1: 2.33806	Sterimol/B2: 2.50444	Sterimol/B3: 4.05329
Sterimol/B4: 11.7544	Sterimol/L: 15.2693

Surface and Volume Properties
Accessible surface: 593.056	Positive charged surface: 362.78	Negative charged surface: 230.275	Volume: 330.875
Hydrophobic surface: 458.878	Hydrophilic surface: 134.178

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.