MMsINC Database Search


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MMsINC code: MMs02274155

Type: Neutral
Formula: C₇H₈N₄O

SMILES:

O=C1N(C=Nc2ncn(c12)C)C

InChI:

InChI=1/C7H8N4O/c1-10-3-8-6-5(10)7(12)11(2)4-9-6/h3-4H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-4.10855 kcal/mol

Physical Properties
Molecular Weight: 164.168 g/mol	logS: -0.94415	SlogP: 0.5247	Reactive groups: 0

Topological Properties
Globularity: 0.0274098	Sterimol/B1: 2.10092	Sterimol/B2: 2.26444	Sterimol/B3: 2.51295
Sterimol/B4: 5.31235	Sterimol/L: 10.3636

Surface and Volume Properties
Accessible surface: 333.115	Positive charged surface: 270.931	Negative charged surface: 62.1837	Volume: 148.875
Hydrophobic surface: 218.716	Hydrophilic surface: 114.399

Pharmacophoric Properties
Hydrogen bond donors: 0	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.