MMsINC Database Search


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MMsINC code: MMs03470240

Type: Neutral
Formula: C₁₄H₁₄N₆

SMILES:

n1c(N)c2cc(NCc3ccccc3)cnc2nc1N

InChI:

InChI=1/C14H14N6/c15-12-11-6-10(8-18-13(11)20-14(16)19-12)17-7-9-4-2-1-3-5-9/h1-6,8,17H,7H2,(H4,15,16,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.0831 kcal/mol

Physical Properties
Molecular Weight: 266.308 g/mol	logS: -4.03246	SlogP: 2.0677	Reactive groups: 0

Topological Properties
Globularity: 0.0445413	Sterimol/B1: 3.61716	Sterimol/B2: 3.61858	Sterimol/B3: 3.98441
Sterimol/B4: 4.52939	Sterimol/L: 16.9672

Surface and Volume Properties
Accessible surface: 505.265	Positive charged surface: 329.604	Negative charged surface: 170.823	Volume: 253.375
Hydrophobic surface: 279.473	Hydrophilic surface: 225.792

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.