MMsINC Database Search


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MMsINC code: MMs03203439

Type: Neutral
Formula: C₇H₁₂N₄O

SMILES:

O=C(NC)c1n(cnc1NC)C

InChI:

InChI=1/C7H12N4O/c1-8-6-5(7(12)9-2)11(3)4-10-6/h4,8H,1-3H3,(H,9,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-6.16497 kcal/mol

Physical Properties
Molecular Weight: 168.2 g/mol	logS: -0.28988	SlogP: 0.1806	Reactive groups: 0

Topological Properties
Globularity: 0.0864133	Sterimol/B1: 2.66214	Sterimol/B2: 3.16677	Sterimol/B3: 3.46493
Sterimol/B4: 6.29827	Sterimol/L: 10.3839

Surface and Volume Properties
Accessible surface: 384.076	Positive charged surface: 340.35	Negative charged surface: 43.7262	Volume: 166.25
Hydrophobic surface: 297.663	Hydrophilic surface: 86.413

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.