MMsINC Database Search


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MMsINC code: MMs00020235

Type: Neutral
Formula: C₇H₁₀N₄O

SMILES:

O=C(NN)c1cc(N)cc(N)c1

InChI:

InChI=1/C7H10N4O/c8-5-1-4(7(12)11-10)2-6(9)3-5/h1-3H,8-10H2,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5845 kcal/mol

Physical Properties
Molecular Weight: 166.184 g/mol	logS: -1.05869	SlogP: -0.5455	Reactive groups: 0

Topological Properties
Globularity: 0.00343945	Sterimol/B1: 2.11323	Sterimol/B2: 2.15569	Sterimol/B3: 2.81353
Sterimol/B4: 6.03906	Sterimol/L: 11.3112

Surface and Volume Properties
Accessible surface: 352.738	Positive charged surface: 235.772	Negative charged surface: 116.966	Volume: 154.25
Hydrophobic surface: 103.112	Hydrophilic surface: 249.626

Pharmacophoric Properties
Hydrogen bond donors: 4	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.