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MMsINC code: MMs01604557

Type: Neutral
Formula: C₁₆H₂₃N₅O₃

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)C(C(=O)NC1CCCCC1)C)C

InChI:

InChI=1/C16H23N5O3/c1-10(14(22)18-11-7-5-4-6-8-11)21-9-17-13-12(21)15(23)20(3)16(24)19(13)2/h9-11H,4-8H2,1-3H3,(H,18,22)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-3.51344 kcal/mol

Physical Properties
Molecular Weight: 333.392 g/mol	logS: -2.65925	SlogP: 1.6303	Reactive groups: 0

Topological Properties
Globularity: 0.10732	Sterimol/B1: 2.12722	Sterimol/B2: 2.49188	Sterimol/B3: 6.24308
Sterimol/B4: 6.86913	Sterimol/L: 16.1453

Surface and Volume Properties
Accessible surface: 586.385	Positive charged surface: 456.955	Negative charged surface: 129.43	Volume: 315
Hydrophobic surface: 445.257	Hydrophilic surface: 141.128

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs01604558
ENAMINE-ZINC05263222