MMsINC Database Search


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MMsINC code: MMs02865398

Type: Ionized
Formula: C₁₄H₁₃N₄O+

SMILES:

Oc1ccccc1-c1[nH]c2cc(ccc2n1)C(=[NH2+])N

InChI:

InChI=1/C14H12N4O/c15-13(16)8-5-6-10-11(7-8)18-14(17-10)9-3-1-2-4-12(9)19/h1-7,19H,(H3,15,16)(H,17,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.5296 kcal/mol

Physical Properties
Molecular Weight: 253.285 g/mol	logS: -4.55678	SlogP: 0.3999	Reactive groups: 0

Topological Properties
Globularity: 0.0163216	Sterimol/B1: 2.47786	Sterimol/B2: 2.63801	Sterimol/B3: 2.94969
Sterimol/B4: 6.04571	Sterimol/L: 15.9033

Surface and Volume Properties
Accessible surface: 471.243	Positive charged surface: 299.311	Negative charged surface: 171.932	Volume: 241.125
Hydrophobic surface: 286.581	Hydrophilic surface: 184.662

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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:

MMs02865397
PUBCHEM-ZINC02047469