MMsINC Database Search


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MMsINC code: MMs02548808

Type: Neutral
Formula: C₉H₁₂N₄

SMILES:

[nH]1nc(cc1)-c1cnn(CC)c1C

InChI:

InChI=1/C9H12N4/c1-3-13-7(2)8(6-11-13)9-4-5-10-12-9/h4-6H,3H2,1-2H3,(H,10,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.5738 kcal/mol

Physical Properties
Molecular Weight: 176.223 g/mol	logS: -1.18675	SlogP: 1.86792	Reactive groups: 0

Topological Properties
Globularity: 0.0512137	Sterimol/B1: 2.06274	Sterimol/B2: 3.61912	Sterimol/B3: 3.70132
Sterimol/B4: 4.26514	Sterimol/L: 12.8546

Surface and Volume Properties
Accessible surface: 382.433	Positive charged surface: 256.096	Negative charged surface: 121.409	Volume: 179.375
Hydrophobic surface: 252.225	Hydrophilic surface: 130.208

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.