MMsINC Database Search


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MMsINC code: MMs02612505

Type: Neutral
Formula: C₁₀H₁₂N₄

SMILES:

n1cnccc1-c1cn(nc1)C(C)C

InChI:

InChI=1/C10H12N4/c1-8(2)14-6-9(5-13-14)10-3-4-11-7-12-10/h3-8H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.2564 kcal/mol

Physical Properties
Molecular Weight: 188.234 g/mol	logS: -1.66739	SlogP: 2.0165	Reactive groups: 0

Topological Properties
Globularity: 0.0656606	Sterimol/B1: 2.04387	Sterimol/B2: 3.93767	Sterimol/B3: 4.59968
Sterimol/B4: 4.61048	Sterimol/L: 12.7758

Surface and Volume Properties
Accessible surface: 403.816	Positive charged surface: 290.531	Negative charged surface: 113.285	Volume: 191.125
Hydrophobic surface: 269.835	Hydrophilic surface: 133.981

Pharmacophoric Properties
Hydrogen bond donors: 0	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.