MMsINC Database Search


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MMsINC code: MMs03290245

Type: Neutral
Formula: C₁₄H₁₈N₆O₂

SMILES:

OC(C(N(N=Nc1nc[nH]c1C(=O)N)C)C)c1ccccc1

InChI:

InChI=1/C14H18N6O2/c1-9(12(21)10-6-4-3-5-7-10)20(2)19-18-14-11(13(15)22)16-8-17-14/h3-9,12,21H,1-2H3,(H2,15,22)(H,16,17)/b19-18+/t9-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8095 kcal/mol

Physical Properties
Molecular Weight: 302.338 g/mol	logS: -2.43978	SlogP: 1.6567	Reactive groups: 0

Topological Properties
Globularity: 0.176142	Sterimol/B1: 1.99703	Sterimol/B2: 4.03688	Sterimol/B3: 4.87672
Sterimol/B4: 8.84117	Sterimol/L: 13.808

Surface and Volume Properties
Accessible surface: 530.793	Positive charged surface: 366.923	Negative charged surface: 163.869	Volume: 285.5
Hydrophobic surface: 340.382	Hydrophilic surface: 190.411

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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.