MMsINC Database Search


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MMsINC code: MMs02131705

Type: Neutral
Formula: C₈H₁₀N₄O

SMILES:

O=C(N\N=C(\C)/c1ncccc1)N

InChI:

InChI=1/C8H10N4O/c1-6(11-12-8(9)13)7-4-2-3-5-10-7/h2-5H,1H3,(H3,9,12,13)/b11-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.7761 kcal/mol

Physical Properties
Molecular Weight: 178.195 g/mol	logS: -0.9184	SlogP: 0.4739	Reactive groups: 0

Topological Properties
Globularity: 0.00895776	Sterimol/B1: 1.97988	Sterimol/B2: 2.0983	Sterimol/B3: 2.51211
Sterimol/B4: 6.4367	Sterimol/L: 12.6811

Surface and Volume Properties
Accessible surface: 380.764	Positive charged surface: 244.812	Negative charged surface: 135.952	Volume: 167.875
Hydrophobic surface: 224.777	Hydrophilic surface: 155.987

Pharmacophoric Properties
Hydrogen bond donors: 2	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.