MMsINC Database Search


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MMsINC code: MMs00599706

Type: Neutral
Formula: C₁₅H₁₃N₃O₂

SMILES:

O(C)c1cc(\C=N\c2[nH]c3c(n2)cccc3)c(O)cc1

InChI:

InChI=1/C15H13N3O2/c1-20-11-6-7-14(19)10(8-11)9-16-15-17-12-4-2-3-5-13(12)18-15/h2-9,19H,1H3,(H,17,18)/b16-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0378 kcal/mol

Physical Properties
Molecular Weight: 267.288 g/mol	logS: -4.01949	SlogP: 3.0277	Reactive groups: 0

Topological Properties
Globularity: 0.00342815	Sterimol/B1: 2.355	Sterimol/B2: 2.3942	Sterimol/B3: 3.03021
Sterimol/B4: 5.45394	Sterimol/L: 17.4161

Surface and Volume Properties
Accessible surface: 508.006	Positive charged surface: 339.23	Negative charged surface: 168.776	Volume: 252.375
Hydrophobic surface: 384.811	Hydrophilic surface: 123.195

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
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.