MMsINC Database Search


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MMsINC code: MMs02865467

Type: Ionized
Formula: C₁₃H₁₂N₅O+

SMILES:

[O-]c1ccc[nH+]c1-c1[nH]c2cc(ccc2n1)C(=[NH2+])N

InChI:

InChI=1/C13H11N5O/c14-12(15)7-3-4-8-9(6-7)18-13(17-8)11-10(19)2-1-5-16-11/h1-6,19H,(H3,14,15)(H,17,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.9672 kcal/mol

Physical Properties
Molecular Weight: 254.273 g/mol	logS: -3.5035	SlogP: -0.3478	Reactive groups: 0

Topological Properties
Globularity: 0.0169524	Sterimol/B1: 2.7694	Sterimol/B2: 2.80742	Sterimol/B3: 4.37003
Sterimol/B4: 4.75435	Sterimol/L: 15.7951

Surface and Volume Properties
Accessible surface: 472.888	Positive charged surface: 308.534	Negative charged surface: 164.355	Volume: 235.625
Hydrophobic surface: 240.468	Hydrophilic surface: 232.42

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 1	Basic groups: 3
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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Parent related molecule:

MMs02865466
PUBCHEM-ZINC02047581