MMsINC Database Search


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MMsINC code: MMs00472307

Type: Ionized
Formula: C₁₄H₁₈N₅O+

SMILES:

O=C(N\N=C\c1cc2nccnc2cc1)C([NH3+])C(C)C

InChI:

InChI=1/C14H17N5O/c1-9(2)13(15)14(20)19-18-8-10-3-4-11-12(7-10)17-6-5-16-11/h3-9,13H,15H2,1-2H3,(H,19,20)/p+1/b18-8+/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5858 kcal/mol

Physical Properties
Molecular Weight: 272.332 g/mol	logS: -1.46717	SlogP: 0.3464	Reactive groups: 0

Topological Properties
Globularity: 0.0378424	Sterimol/B1: 2.27216	Sterimol/B2: 3.80905	Sterimol/B3: 4.17386
Sterimol/B4: 4.89952	Sterimol/L: 17.4947

Surface and Volume Properties
Accessible surface: 535.843	Positive charged surface: 384.631	Negative charged surface: 151.212	Volume: 270.25
Hydrophobic surface: 332.693	Hydrophilic surface: 203.15

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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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Parent related molecule:

MMs00472306
AURORAFEINCHEMIE-ZINC05100109