MMsINC Database Search


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MMsINC code: MMs00037660

Type: Neutral
Formula: C₁₄H₂₅N₅O₃

SMILES:

O=C1NCCCC1NC(=O)C1NCCN(C1)C(=O)NC(C)C

InChI:

InChI=1/C14H25N5O3/c1-9(2)17-14(22)19-7-6-15-11(8-19)13(21)18-10-4-3-5-16-12(10)20/h9-11,15H,3-8H2,1-2H3,(H,16,20)(H,17,22)(H,18,21)/t10-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4419 kcal/mol

Physical Properties
Molecular Weight: 311.386 g/mol	logS: -0.96606	SlogP: -1.227	Reactive groups: 0

Topological Properties
Globularity: 0.0699919	Sterimol/B1: 2.01775	Sterimol/B2: 3.22191	Sterimol/B3: 4.84351
Sterimol/B4: 8.22963	Sterimol/L: 14.9442

Surface and Volume Properties
Accessible surface: 571.445	Positive charged surface: 446.894	Negative charged surface: 124.55	Volume: 299.5
Hydrophobic surface: 382.196	Hydrophilic surface: 189.249

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.