MMsINC Database Search


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MMsINC code: MMs00497064

Type: Ionized
Formula: C₁₀H₁₆N₅O₂+

SMILES:

O=C1NC(=O)N(c2ncn(c12)CC[NH+](C)C)C

InChI:

InChI=1/C10H15N5O2/c1-13(2)4-5-15-6-11-8-7(15)9(16)12-10(17)14(8)3/h6H,4-5H2,1-3H3,(H,12,16,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-23.6548 kcal/mol

Physical Properties
Molecular Weight: 238.271 g/mol	logS: -0.66782	SlogP: -1.4064	Reactive groups: 0

Topological Properties
Globularity: 0.0697737	Sterimol/B1: 2.99965	Sterimol/B2: 3.60253	Sterimol/B3: 4.16523
Sterimol/B4: 4.90344	Sterimol/L: 13.8152

Surface and Volume Properties
Accessible surface: 441.8	Positive charged surface: 377.674	Negative charged surface: 64.1256	Volume: 226.625
Hydrophobic surface: 258.386	Hydrophilic surface: 183.414

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

search links for this molecule:

Parent related molecule:

MMs00497063
CHEMBLOCK-ZINC00094845