MMsINC Database Search


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MMsINC code: MMs02117647

Type: Ionized
Formula: C₁₅H₁₅N₄O+

SMILES:

O=C1NC(=Nc2c1cccc2)C[NH2+]Cc1cccnc1

InChI:

InChI=1/C15H14N4O/c20-15-12-5-1-2-6-13(12)18-14(19-15)10-17-9-11-4-3-7-16-8-11/h1-8,17H,9-10H2,(H,18,19,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2221 kcal/mol

Physical Properties
Molecular Weight: 267.312 g/mol	logS: -2.44376	SlogP: 0.885	Reactive groups: 0

Topological Properties
Globularity: 0.0520067	Sterimol/B1: 3.26944	Sterimol/B2: 3.31982	Sterimol/B3: 3.74336
Sterimol/B4: 6.23956	Sterimol/L: 14.716

Surface and Volume Properties
Accessible surface: 515.252	Positive charged surface: 348.355	Negative charged surface: 166.897	Volume: 260.75
Hydrophobic surface: 387.071	Hydrophilic surface: 128.181

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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:

MMs02117646
KEYORGANICS-ZINC04025621