MMsINC Database Search


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MMsINC code: MMs00488674

Type: Neutral
Formula: C₉H₁₀N₄

SMILES:

[nH]1nc(nc1N)-c1cc(ccc1)C

InChI:

InChI=1/C9H10N4/c1-6-3-2-4-7(5-6)8-11-9(10)13-12-8/h2-5H,1H3,(H3,10,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.3549 kcal/mol

Physical Properties
Molecular Weight: 174.207 g/mol	logS: -3.46558	SlogP: 1.36232	Reactive groups: 0

Topological Properties
Globularity: 0.00726558	Sterimol/B1: 2.1033	Sterimol/B2: 2.38712	Sterimol/B3: 2.51219
Sterimol/B4: 5.84549	Sterimol/L: 12.7441

Surface and Volume Properties
Accessible surface: 381.645	Positive charged surface: 246.615	Negative charged surface: 135.031	Volume: 170.625
Hydrophobic surface: 221.922	Hydrophilic surface: 159.723

Pharmacophoric Properties
Hydrogen bond donors: 3	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.