MMsINC Database Search


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MMsINC code: MMs00102878

Type: Neutral
Formula: C₁₅H₂₃N₅O₂

SMILES:

O=C1NC(=O)N(c2nc(n(c12)C(C)C)N1CCCCCC1)C

InChI:

InChI=1/C15H23N5O2/c1-10(2)20-11-12(18(3)15(22)17-13(11)21)16-14(20)19-8-6-4-5-7-9-19/h10H,4-9H2,1-3H3,(H,17,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.8877 kcal/mol

Physical Properties
Molecular Weight: 305.382 g/mol	logS: -2.93381	SlogP: 2.2395	Reactive groups: 0

Topological Properties
Globularity: 0.0946397	Sterimol/B1: 2.35851	Sterimol/B2: 2.61612	Sterimol/B3: 4.88394
Sterimol/B4: 7.91078	Sterimol/L: 13.9587

Surface and Volume Properties
Accessible surface: 511.227	Positive charged surface: 389.215	Negative charged surface: 122.012	Volume: 290.25
Hydrophobic surface: 342.861	Hydrophilic surface: 168.366

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.