MMsINC Database Search


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MMsINC code: MMs02304537

Type: Neutral
Formula: C₁₂H₁₁N₅

SMILES:

n1cnc2ncn(c2c1N)Cc1ccccc1

InChI:

InChI=1/C12H11N5/c13-11-10-12(15-7-14-11)16-8-17(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)=22.5678 kcal/mol

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

Topological Properties
Globularity: 0.0992453	Sterimol/B1: 3.60394	Sterimol/B2: 3.70502	Sterimol/B3: 3.86913
Sterimol/B4: 4.30805	Sterimol/L: 13.9652

Surface and Volume Properties
Accessible surface: 421.123	Positive charged surface: 274.332	Negative charged surface: 146.79	Volume: 214.875
Hydrophobic surface: 256.77	Hydrophilic surface: 164.353

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.