MMsINC Database Search


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MMsINC code: MMs01527820

Type: Tautomer
Formula: C₁₅H₁₇N₄O₃+

SMILES:

O=C1NC(=O)N(c2[nH+]cn(c12)CCOC)Cc1ccccc1

InChI:

InChI=1/C15H16N4O3/c1-22-8-7-18-10-16-13-12(18)14(20)17-15(21)19(13)9-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,17,20,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.2518 kcal/mol

Physical Properties
Molecular Weight: 301.326 g/mol	logS: -2.68047	SlogP: 1.3514	Reactive groups: 0

Topological Properties
Globularity: 0.139592	Sterimol/B1: 3.14466	Sterimol/B2: 3.42361	Sterimol/B3: 4.79936
Sterimol/B4: 6.71013	Sterimol/L: 14.9845

Surface and Volume Properties
Accessible surface: 530.04	Positive charged surface: 383.621	Negative charged surface: 146.419	Volume: 285.375
Hydrophobic surface: 361.727	Hydrophilic surface: 168.313

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 3
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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Parent related molecule:

MMs01527819
ENAMINE-ZINC03886298