MMsINC Database Search


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MMsINC code: MMs03873614

Type: Neutral
Formula: C₂₀H₁₅N₅O

SMILES:

O=C1N2C=C(C=CC2=NC=2N(C(=N)C(=CC1=2)C#N)c1ccc(cc1)C)C

InChI:

InChI=1/C20H15N5O/c1-12-3-6-15(7-4-12)25-18(22)14(10-21)9-16-19(25)23-17-8-5-13(2)11-24(17)20(16)26/h3-9,11,22H,1-2H3/b22-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.31 kcal/mol

Physical Properties
Molecular Weight: 341.374 g/mol	logS: -5.47588	SlogP: 3.16817	Reactive groups: 0

Topological Properties
Globularity: 0.0255947	Sterimol/B1: 2.43936	Sterimol/B2: 2.51312	Sterimol/B3: 3.51616
Sterimol/B4: 10.8336	Sterimol/L: 15.4667

Surface and Volume Properties
Accessible surface: 577.487	Positive charged surface: 310.276	Negative charged surface: 267.211	Volume: 318
Hydrophobic surface: 410.003	Hydrophilic surface: 167.484

Pharmacophoric Properties
Hydrogen bond donors: 1	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.