MMsINC Database Search


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MMsINC code: MMs02213099

Type: Ionized
Formula: C₁₈H₁₈N₄O+2

SMILES:

o1c(ccc1-c1ccc(cc1)C(=[NH2+])N)-c1ccc(cc1)C(=[NH2+])N

InChI:

InChI=1/C18H16N4O/c19-17(20)13-5-1-11(2-6-13)15-9-10-16(23-15)12-3-7-14(8-4-12)18(21)22/h1-10H,(H3,19,20)(H3,21,22)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.5106 kcal/mol

Physical Properties
Molecular Weight: 306.369 g/mol	logS: -6.63087	SlogP: -0.4576	Reactive groups: 0

Topological Properties
Globularity: 0.0195173	Sterimol/B1: 2.72949	Sterimol/B2: 2.98518	Sterimol/B3: 3.07023
Sterimol/B4: 6.3726	Sterimol/L: 18.6145

Surface and Volume Properties
Accessible surface: 580.789	Positive charged surface: 384.642	Negative charged surface: 196.147	Volume: 306.375
Hydrophobic surface: 329.801	Hydrophilic surface: 250.988

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 4
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:

MMs02213098
NCID-ZINC00026213