MMsINC Database Search


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MMsINC code: MMs02511467

Type: Neutral
Formula: C₁₀H₁₆ClN₅+2

SMILES:

Clc1cc(NC(=[NH2+])NC(=[NH2+])N(C)C)ccc1

InChI:

InChI=1/C10H14ClN5/c1-16(2)10(13)15-9(12)14-8-5-3-4-7(11)6-8/h3-6H,1-2H3,(H4,12,13,14,15)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-72.6108 kcal/mol

Physical Properties
Molecular Weight: 241.726 g/mol	logS: -2.63776	SlogP: -1.8667	Reactive groups: 0

Topological Properties
Globularity: 0.072007	Sterimol/B1: 2.90082	Sterimol/B2: 3.82569	Sterimol/B3: 4.02181
Sterimol/B4: 4.40968	Sterimol/L: 14.6151

Surface and Volume Properties
Accessible surface: 476.136	Positive charged surface: 336.656	Negative charged surface: 139.48	Volume: 231.625
Hydrophobic surface: 348.018	Hydrophilic surface: 128.118

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 5
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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Ions/Tautomers related molecules

MMs02511468
NCID-ZINC05923119