MMsINC Database Search


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MMsINC code: MMs03451705

Type: Ionized
Formula: C₁₅H₁₄N₅+

SMILES:

[NH2+]=C(N)c1cc2c(cc1)cccc2Nc1ncccn1

InChI:

InChI=1/C15H13N5/c16-14(17)11-6-5-10-3-1-4-13(12(10)9-11)20-15-18-7-2-8-19-15/h1-9H,(H3,16,17)(H,18,19,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.3992 kcal/mol

Physical Properties
Molecular Weight: 264.312 g/mol	logS: -4.81617	SlogP: 0.8378	Reactive groups: 0

Topological Properties
Globularity: 0.035193	Sterimol/B1: 2.44828	Sterimol/B2: 2.76862	Sterimol/B3: 3.22544
Sterimol/B4: 8.09285	Sterimol/L: 14.1741

Surface and Volume Properties
Accessible surface: 498.21	Positive charged surface: 349.324	Negative charged surface: 140.551	Volume: 259.125
Hydrophobic surface: 332.76	Hydrophilic surface: 165.45

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs03451704
PUBCHEM-ZINC05933825