MMsINC Database Search


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MMsINC code: MMs01731937

Type: Neutral
Formula: C₁₄H₁₇N₅O

SMILES:

O=C(N)c1n(ncc1\N=C\c1ccc(N(C)C)cc1)C

InChI:

InChI=1/C14H17N5O/c1-18(2)11-6-4-10(5-7-11)8-16-12-9-17-19(3)13(12)14(15)20/h4-9H,1-3H3,(H2,15,20)/b16-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2832 kcal/mol

Physical Properties
Molecular Weight: 271.324 g/mol	logS: -1.97212	SlogP: 1.6948	Reactive groups: 0

Topological Properties
Globularity: 0.0165052	Sterimol/B1: 2.9065	Sterimol/B2: 3.16135	Sterimol/B3: 4.19806
Sterimol/B4: 4.83431	Sterimol/L: 16.8211

Surface and Volume Properties
Accessible surface: 528.117	Positive charged surface: 400.048	Negative charged surface: 128.069	Volume: 267.625
Hydrophobic surface: 386.407	Hydrophilic surface: 141.71

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.