MMsINC Database Search


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MMsINC code: MMs00595333

Type: Neutral
Formula: C₁₂H₁₁N₅

SMILES:

n1cnc2n(cnc2c1N)Cc1ccccc1

InChI:

InChI=1/C12H11N5/c13-11-10-12(15-7-14-11)17(8-16-10)6-9-4-2-1-3-5-9/h1-5,7-8H,6H2,(H2,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.374 kcal/mol

Physical Properties
Molecular Weight: 225.255 g/mol	logS: -3.16599	SlogP: 1.7232	Reactive groups: 0

Topological Properties
Globularity: 0.130557	Sterimol/B1: 2.16769	Sterimol/B2: 3.86567	Sterimol/B3: 4.98207
Sterimol/B4: 5.2074	Sterimol/L: 12.6832

Surface and Volume Properties
Accessible surface: 430.431	Positive charged surface: 299.566	Negative charged surface: 130.865	Volume: 215.25
Hydrophobic surface: 270.865	Hydrophilic surface: 159.566

Pharmacophoric Properties
Hydrogen bond donors: 1	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.