MMsINC Database Search


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MMsINC code: MMs02303423

Type: Neutral
Formula: C₇H₈N₆O

SMILES:

O=C(N)Cn1c2ncnc(N)c2nc1

InChI:

InChI=1/C7H8N6O/c8-4(14)1-13-3-12-5-6(9)10-2-11-7(5)13/h2-3H,1H2,(H2,8,14)(H2,9,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.9591 kcal/mol

Physical Properties
Molecular Weight: 192.182 g/mol	logS: -1.67665	SlogP: -0.8398	Reactive groups: 0

Topological Properties
Globularity: 0.0639838	Sterimol/B1: 2.55846	Sterimol/B2: 2.62352	Sterimol/B3: 3.62455
Sterimol/B4: 6.40156	Sterimol/L: 12.0539

Surface and Volume Properties
Accessible surface: 371.327	Positive charged surface: 284.905	Negative charged surface: 86.4221	Volume: 165
Hydrophobic surface: 110.101	Hydrophilic surface: 261.226

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.