MMsINC Database Search


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MMsINC code: MMs00269160

Type: Neutral
Formula: C₁₄H₁₆N₆O₃

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CCO)NCc1cccnc1)C

InChI:

InChI=1/C14H16N6O3/c1-19-11-10(12(22)18-14(19)23)20(5-6-21)13(17-11)16-8-9-3-2-4-15-7-9/h2-4,7,21H,5-6,8H2,1H3,(H,16,17)(H,18,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-8.74879 kcal/mol

Physical Properties
Molecular Weight: 316.321 g/mol	logS: -1.49974	SlogP: 0.7149	Reactive groups: 0

Topological Properties
Globularity: 0.0661855	Sterimol/B1: 1.98289	Sterimol/B2: 3.00765	Sterimol/B3: 4.13281
Sterimol/B4: 9.32273	Sterimol/L: 15.9631

Surface and Volume Properties
Accessible surface: 552.039	Positive charged surface: 413.755	Negative charged surface: 138.284	Volume: 279.875
Hydrophobic surface: 332.976	Hydrophilic surface: 219.063

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: no related molecules available.