MMsINC Database Search


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MMsINC code: MMs02290992

Type: Neutral
Formula: C₁₂H₁₁N₅O₂

SMILES:

O=C1N(N)C(=O)Nc2ncn(c12)Cc1ccccc1

InChI:

InChI=1/C12H11N5O2/c13-17-11(18)9-10(15-12(17)19)14-7-16(9)6-8-4-2-1-3-5-8/h1-5,7H,6,13H2,(H,15,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2755 kcal/mol

Physical Properties
Molecular Weight: 257.253 g/mol	logS: -2.64814	SlogP: 1.0592	Reactive groups: 0

Topological Properties
Globularity: 0.113229	Sterimol/B1: 2.097	Sterimol/B2: 3.1514	Sterimol/B3: 4.66188
Sterimol/B4: 6.27779	Sterimol/L: 12.7007

Surface and Volume Properties
Accessible surface: 438.694	Positive charged surface: 269.553	Negative charged surface: 169.142	Volume: 225
Hydrophobic surface: 234.173	Hydrophilic surface: 204.521

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.