MMsINC Database Search


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MMsINC code: MMs02865463

Type: Ionized
Formula: C₂₀H₁₇N₄O+

SMILES:

Oc1c(cccc1-c1[nH]c2cc(ccc2n1)C(=[NH2+])N)-c1ccccc1

InChI:

InChI=1/C20H16N4O/c21-19(22)13-9-10-16-17(11-13)24-20(23-16)15-8-4-7-14(18(15)25)12-5-2-1-3-6-12/h1-11,25H,(H3,21,22)(H,23,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2071 kcal/mol

Physical Properties
Molecular Weight: 329.383 g/mol	logS: -6.98316	SlogP: 2.0669	Reactive groups: 0

Topological Properties
Globularity: 0.0286295	Sterimol/B1: 2.59986	Sterimol/B2: 3.3359	Sterimol/B3: 3.35158
Sterimol/B4: 7.40978	Sterimol/L: 18.5136

Surface and Volume Properties
Accessible surface: 591.812	Positive charged surface: 371.441	Negative charged surface: 217.748	Volume: 321
Hydrophobic surface: 417.467	Hydrophilic surface: 174.345

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:

MMs02865462
PUBCHEM-ZINC02047577