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MMsINC code: MMs01746470

Type: Neutral
Formula: C₁₆H₁₅N₅O₂

SMILES:

O(C)c1cc2c3N=CN(CCc4nc[nH]c4)C(=O)c3[nH]c2cc1

InChI:

InChI=1/C16H15N5O2/c1-23-11-2-3-13-12(6-11)14-15(20-13)16(22)21(9-19-14)5-4-10-7-17-8-18-10/h2-3,6-9,20H,4-5H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.5082 kcal/mol

Physical Properties
Molecular Weight: 309.329 g/mol	logS: -3.06145	SlogP: 2.25787	Reactive groups: 0

Topological Properties
Globularity: 0.0189637	Sterimol/B1: 2.5295	Sterimol/B2: 3.17956	Sterimol/B3: 3.32656
Sterimol/B4: 4.95028	Sterimol/L: 19.0266

Surface and Volume Properties
Accessible surface: 559.115	Positive charged surface: 398.828	Negative charged surface: 153.778	Volume: 284.5
Hydrophobic surface: 382.157	Hydrophilic surface: 176.958

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

MMs01746471
IBS-ZINC00526225