MMsINC Database Search


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MMsINC code: MMs03551464

Type: Neutral
Formula: C₁₅H₂₀N₅O₂+

SMILES:

O=C1NC(=O)N(c2[nH]c3[n+](c12)cc(n3C1CCCCC1)C)C

InChI:

InChI=1/C15H19N5O2/c1-9-8-19-11-12(18(2)15(22)17-13(11)21)16-14(19)20(9)10-6-4-3-5-7-10/h8,10H,3-7H2,1-2H3,(H,17,21,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.5111 kcal/mol

Physical Properties
Molecular Weight: 302.358 g/mol	logS: -3.24135	SlogP: 1.76362	Reactive groups: 0

Topological Properties
Globularity: 0.0838291	Sterimol/B1: 2.4071	Sterimol/B2: 3.62378	Sterimol/B3: 3.63978
Sterimol/B4: 8.22346	Sterimol/L: 13.5566

Surface and Volume Properties
Accessible surface: 516.617	Positive charged surface: 396.182	Negative charged surface: 120.436	Volume: 283.75
Hydrophobic surface: 353.015	Hydrophilic surface: 163.602

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

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Ions/Tautomers related molecules: no related molecules available.