MMsINC Database Search


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MMsINC code: MMs00969752

Type: Neutral
Formula: C₁₆H₂₃N₅O₄

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)CC(OC)=O)CN1CCCCC1)C

InChI:

InChI=1/C16H23N5O4/c1-18-14-13(15(23)19(2)16(18)24)21(10-12(22)25-3)11(17-14)9-20-7-5-4-6-8-20/h4-10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-0.589352 kcal/mol

Physical Properties
Molecular Weight: 349.391 g/mol	logS: -1.55392	SlogP: 1.2166	Reactive groups: 1

Topological Properties
Globularity: 0.126228	Sterimol/B1: 1.969	Sterimol/B2: 3.48106	Sterimol/B3: 4.13472
Sterimol/B4: 9.97157	Sterimol/L: 14.6833

Surface and Volume Properties
Accessible surface: 574.705	Positive charged surface: 480.944	Negative charged surface: 93.7604	Volume: 323.75
Hydrophobic surface: 467.03	Hydrophilic surface: 107.675

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00969753
CHEMDIV-ZINC04930248